2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-1-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethan-1-one

• ChemBase编号: 376665
• 分子式: C11H13N5OS2
• 平均质量: 295.38382
• 单一同位素质量: 295.05615206
• SMILES: n1c(n[nH]c1SCC(=O)N1Cc2c(scc2)CC1)N
• Canonical SMILES: O=C(N1CCc2c(C1)ccs2)CSc1[nH]nc(n1)N
• InChI: InChI=1S/C11H13N5OS2/c12-10-13-11(15-14-10)19-6-9(17)16-3-1-8-7(5-16)2-4-18-8/h2,4H,1,3,5-6H2,(H3,12,13,14,15)
• InChIKey: HCRFXAIHDRPSDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-1-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethan-1-one
• IUPAC传统名: 2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]-1-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethanone
• 别名: 5-{[2-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-oxoethyl]thio}-1H-1,2,4-triazol-3-amine

理论计算性质

JChem

• Acid pKa: 11.448832
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2375083
• LogD (pH = 7.4): 1.237501
• Log P: 1.2375393
• 摩尔折射率: 78.5684 cm^3
• 极化性: 28.476957 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.76
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 3